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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Cell based assay identifies TLR2 and TLR4 stimulating impurities in Interferon beta

Immunogenicity can have devastating consequences on the safety and efficacy of therapeutic proteins. Therefore, evaluating and mitigating the risk of product immunogenicity is critical for the development these products. This study, showed that Betaseron and Extavia, which are reported to be more immunogenic among IFNβ products in clinical usage, contain residual innate immune response modulating impurities (IIRMIs) capable of activating NF-κB and induced expression of infammatory mediators. These IIRMIs were undetectable in Rebif or Avonex. The stimulatory efect was attributed solely to IIRMIs because it was evident in murine cells lacking the interferon receptor (IFNAR). The IIRMIs in Betaseron and Extavia triggered NF-κB activation in HEK-293 cells bearing TLR2 and TLR4 in MyD88 dependent manner. Importantly, the IIRMIs in Betaseron induced up-regulation of IL-6, IL-1β, and ccl5 in the skin of IFNAR knock out mice following subcutaneous administration. This indicates that trace level IIRMIs in Betaseron could contribute to the higher immunogenicity rates seen in clinics. Together these data suggest that cell based assays can reveal subtle but clinically relevant differences in IIRMIs following manufacturing changes or between products with the same active ingredients but different manufacturing processes. Appreciating these differences may inform immunogenicity risk assessments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Electrocatalytic transformation of HF impurity to H 2 and LiF in lithium-ion batteries

The formation of solid electrolyte interphase on graphite anodes plays a key role in the efficiency of Li-ion batteries. However, to date, fundamental understanding of the formation of LiF as one of the main solid electrolyte interphase components in hexafluorophosphate-based electrolytes remains elusive. In this paper, we present experimental and theoretical evidence that LiF formation is an electrocatalytic process that is controlled by the electrochemical transformation of HF impurity to LiF and H 2 . Although the kinetics of HF dissociation and the concomitant production of LiF and H 2 is dependent on the structure and nature of surface atoms, the underlying electrochemistry is the same. The morphology, and thus the role, of the LiF formed is strongly dependent on the nature of the substrate and HF inventory, leading to either complete or partial passivation of the interface. Finally, our finding is of general importance and may lead to new opportunities for the improvement of existing, and design of new, Li-ion technologies.

25 ENERGY STORAGE↗
DOE OSTI2018

Atomic-scale tailoring of spin susceptibility via non-magnetic spin-orbit impurities

Abstract Following the discovery of topological insulators, there has been a renewed interest in superconducting systems that have strong spin-orbit (SO) coupling. Here we address the fundamental question of how the spin properties of a otherwise spin-singlet superconducting ground state evolve with increasing SO impurity density. We have mapped out the Zeeman critical field phase diagram of superconducting Al films that were deposited over random Pb cluster arrays of varying density. These phase diagrams give a direct measure of the Fermi liquid spin renormalization, as well as the spin orbit scattering rate. We find that the spin renormalization is a linear function of the average Pb cluster -to- cluster separation and that this dependency can be used to tune the spin susceptibility of the Al over a surprisingly wide range from 0.8χ 0 to 4.0χ 0 , where χ 0 is the non-interacting Pauli susceptibility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Sign changing pairing in single layer FeSe/SrTiO3 revealed by nonmagnetic impurity bound states

Abstract The discovery of high-temperature superconductivity in single layer FeSe epitaxially grown on SrTiO 3 (001) substrates has instigated extensive debate over whether its pairing symmetry is conventional sign-preserving s -wave or unconventional sign-changing. Here, we probe the pairing state for single layer FeSe/SrTiO 3 grown by molecular beam epitaxy using scanning tunneling microscopy/spectroscopy. We observe robust in-gap bound states induced by non-magnetic Fe-vacancy defects within the Fe-plane, which exhibit strong spatial electron-hole asymmetry with two-fold symmetry in hole states and four-fold in electron states. The bound states exhibit no energy shift or splitting under an applied magnetic field, consistent with a sign-changing order parameter. This is further confirmed by defect bound state quasiparticle interference that shows a sign-changing behavior with a pair of corresponding peaks at the positive and negative energies near the impurity bound states. Our findings provide unambiguous evidence for a sign-changing pairing symmetry for single layer FeSe/SrTiO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Comparative study of adaptive variational quantum eigensolvers for multi-orbital impurity models

Hybrid quantum-classical embedding methods for correlated materials simulations provide a path towards potential quantum advantage. However, the required quantum resources arising from the multi-band nature of d and f electron materials remain largely unexplored. Here we compare the performance of different variational quantum eigensolvers in ground state preparation for interacting multi-orbital embedding impurity models, which is the computationally most demanding step in quantum embedding theories. Focusing on adaptive algorithms and models with 8 spin-orbitals, we show that state preparation with fidelities better than 99.9% can be achieved using about 2 14 shots per measurement circuit. When including gate noise, we observe that parameter optimizations can still be performed if the two-qubit gate error lies below 10 -3 , which is slightly smaller than current hardware levels. Finally, we measure the ground state energy on IBM and Quantinuum hardware using a converged adaptive ansatz and obtain a relative error of 0.7%.

42 ENGINEERING↗
DOE OSTI2026

Localizing tetrahedral aluminum in nitrate-bearing gibbsite to constrain defect-impurity coupling

The enhanced radiolytic stability of gibbsite (α-Al(OH) 3 ) containing trace nitrate (NO 3 − ) is a phenomenon in nuclear waste management, but its structural origins remain unresolved. Motivated by the detection of minority tetrahedral aluminum (T d ) defects in synthetic gibbsite, we hypothesized that these sites may participate in NO 3 − retention or mediate H 2 suppression. To evaluate this, we combined orthogonal techniques comprised of spatially selective solid-state 27 Al MAS NMR, comparative spectroscopy, and density functional theory (DFT) modeling. Paramagnetic editing and dynamic nuclear polarization (DNP) MAS NMR confirm that T d defects are confined to the particle interior. DFT calculations reveal no energetic stabilization of NO 3 − near T d sites. Comparative NMR analysis shows that T d is also present in chloride-bearing gibbsite, which exhibits high radiolytic hydrogen yields. These three independent disqualifications rule out T d as a structural contributor to nitrate-mediated suppression and narrow the scope of defect-driven explanations. The findings redirect mechanistic attention away from coordination defects and toward redox-active impurity pathways, providing a refined foundation for understanding radiation tolerance in Al(OH) 3 .

Graham, Trent R. [Pacific Northwest National Labor↗
DOE OSTI2013

Fourier spectroscopy of individual nitrogen impurity centers in GaAs

We report on the measurement of the exciton homogeneous linewidth in nitrogen impurity centers in GaAs:N. Fourier spectroscopy on a single center revealed a long coherence time over 300 ps at low temperature. The narrowest linewidth obtained at liquid helium temperature is 3.5 μeV, which is comparable with that of semiconductor quantum dots. The linewidth increases with increasing temperature, showing a thermally activated behavior with activation energies of 2∼5 meV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Hydrogen in tin dioxide films and bulk ceramics: An attempt to identify the most hidden impurity

Hydrogen impurities in SnO{sub 2} films and bulk ceramics were investigated in terms of mass transport and electron transport. The hydrogen concentration (n[H]) in these samples was found to be 10{sup 19} cm{sup −3} or higher. Further increase in n[H] could be achieved by annealing the samples in a humid atmosphere. The isotope tracer ({sup 1}H/{sup 2}H exchange) study revealed that a part of the hydrogen in these samples showed rapid migration even at 300 °C. However, electrical measurements revealed that the electron concentration in the samples was much less than n[H]. These results could be explained by assuming the presence of defect-hydrogen complexes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Tight-binding analysis of the electronic states in AlAs with N isoelectronic impurities

Incorporation of nitrogen (N) atoms into III–V semiconductors significantly changes their electronic structures. The aim of this study was to assess the electronic states in AlAs that contained N impurities. An sp{sup 3}s{sup *} tight-binding model along with valence-force-field strain calculations were used to obtain the energy levels in N-doped AlAs. The calculations showed that an isolated N atom formed a resonant state above the conduction band edge in AlAs. In contrast, NN{sub 1}[110] and NN{sub 4}[220] pairs formed bound states inside the band gap. The formation of two bound states was consistent with the photoluminescence spectrum of N δ-doped AlAs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Cu impurity in insulators and in metal-insulator-metal structures: Implications for resistance-switching random access memories

We present numerical results from atomistic simulations of Cu in SiO{sub 2} and Al{sub 2}O{sub 3}, with an emphasis on the thermodynamic, kinetic, and electronic properties. The calculated properties of Cu impurity at various concentrations (9.91 × 10{sup 20 }cm{sup −3} and 3.41 × 10{sup 22 }cm{sup −3}) in bulk oxides are presented. The metal-insulator interfaces result in up to a ∼4 eV reduction in the formation energies relative to the crystalline bulk. Additionally, the importance of Cu-Cu interaction in lowering the chemical potential is introduced. These concepts are then discussed in the context of formation and stability of localized conductive paths in resistance-switching Random Access Memories (RRAM-M). The electronic density of states and non-equilibrium transmission through these localized paths are studied, confirming conduction by showing three orders of magnitude increase in the electron transmission. The dynamic behavior of the conductive paths is investigated with atomistic drift-diffusion calculations. Finally, the paper concludes with a molecular dynamics simulation of a RRAM-M cell that attempts to combine the aforementioned phenomena in one self-consistent model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Frequency non-degenerate sequential excitation of the impurity trapped exciton in strontium fluoride crystals doped with ytterbium

We model the dynamic behaviour observed for impurity-trapped excitons in SrF{sub 2}:Yb{sup 2+} using transient photoluminescence enhancement induced via a two-frequency, sequential excitation process employing an UV optical parametric amplifier synchronized to an IR free electron laser (FEL). We observe sharp transitions interpreted as a change of state of the localized hole and broad bands interpreted as a change of state of the delocalized electron. Our modeling indicates that the 4f crystal-field interaction is 25% smaller than in CaF{sub 2}. The photoluminescence enhancement transients are analyzed across a range of excitation frequencies using a system of rate equations. The temporal behavior is explained in terms of intra-excitonic relaxation, local lattice heating by the FEL, and liberation of electrons from trap states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Effect of impurity on high pressure behavior of nano indium titanate

Angle dispersive x-ray diffraction studies were carried out on a mixture of nano particles of indium titanate, indium oxide, and disordered TiO{sub 2} upto pressures of ∼ 45 GPa. Our studies show that indium titanate undergoes a partial decomposition to its constituent high pressure oxides. However, concomitantly a very small fraction of indium titanate transforms to a denser phase at ∼ 27.5 GPa. This transformation to new phase was found to be irreversible. At this pressure even cubic In{sub 2}O{sub 3} transformed to the In{sub 2}O{sub 3} (II) (iso-structural to Rh{sub 2}O{sub 3} (II)) phase, without any signature of the intermediate corundum phase. The high pressure In{sub 2}O{sub 3} (II) phase transforms to the corundum structure on release of pressure. These studies indicate that the presence of a large fraction of seed impurities could have facilitated the decomposition of indium titanate into its constituent oxides at the cost of its incomplete transformation to the high pressure denser phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Discovery of iron group impurity ion spin states in single crystal Y{sub 2}SiO{sub 5} with strong coupling to whispering gallery photons

Interaction of Whispering Gallery Modes (WGMs) with dilute spin ensembles in solids is an interesting paradigm of Hybrid Quantum Systems potentially beneficial for Quantum Signal Processing applications. Unexpected ion transitions are measured in single crystal Y{sub 2}SiO{sub 5} using WGM spectroscopy with large Zero Field Splittings at 14.7 GHz, 18.4 GHz, and 25.4 GHz, which also feature considerable anisotropy of the g-tensors as well as two inequivalent lattice sites, indicating spins from Iron Group Ion (IGI) impurities. The comparison of undoped and Rare-Earth doped crystals reveal that the IGIs are introduced during co-doping of Eu{sup 3+} or Er{sup 3+} with concentration at much lower levels of order 100 ppb. The strong coupling regime between an ensemble of IGI spins and WGM photons have been demonstrated at 18.4 GHz and near zero field. This approach together with useful optical properties of these ions opens avenues for “spins-in-solids” Quantum Electrodynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Impact of residual carbon impurities and gallium vacancies on trapping effects in AlGaN/GaN metal insulator semiconductor high electron mobility transistors

Effects of residual C impurities and Ga vacancies on the dynamic instabilities of AlN/AlGaN/GaN metal insulator semiconductor high electron mobility transistors are investigated. Secondary ion mass spectroscopy, positron annihilation spectroscopy, and steady state and time-resolved photoluminescence (PL) measurements have been performed in conjunction with electrical characterization and current transient analyses. The correlation between yellow luminescence (YL), C- and Ga vacancy concentrations is investigated. Time-resolved PL indicating the C{sub N} O{sub N} complex as the main source of the YL, while Ga vacancies or related complexes with C seem not to play a major role. The device dynamic performance is found to be significantly dependent on the C concentration close to the channel of the transistor. Additionally, the magnitude of the YL is found to be in agreement with the threshold voltage shift and with the on-resistance degradation. Trap analysis of the GaN buffer shows an apparent activation energy of ∼0.8 eV for all samples, pointing to a common dominating trapping process and that the growth parameters affect solely the density of trap centres. It is inferred that the trapping process is likely to be directly related to C based defects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effect of impurity doping on tunneling conductance in AB-stacked bi-layer graphene: A tight-binding study

We report here a microscopic tight-binding model calculation for AB-stacked bilayer graphene in presence of biasing potential between the two layers and the impurity effects to study the evolution of the total density of states with special emphasis on opening of band gap near Dirac point. We have calculated the electron Green’s functions for both the A and B sub-lattices by Zubarev technique. The imaginary part of the Green’s function gives the partial and total density of states of electrons. The density of states are computed numerically for 1000 × 1000 grid points of the electron momentum. The evolution of the opening of band gap near van-Hove singularities as well as near Dirac point is investigated by varying the different interlayer hoppings and the biasing potentials. The inter layer hopping splits the density of states at van-Hove singularities and produces a V-shaped gap near Dirac point. Further the biasing potential introduces a U shaped gap near Dirac point with a density minimum at the applied potential(i.e. at V/2).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Multi-energy x-ray detector calibration for T e and impurity density (n Z ) measurements of MCF plasmas

Here, soft x-ray detection with the new "multi-energy" PILATUS3 detector systems holds promise as a magnetically confined fusion (MCF) plasma diagnostic for ITER and beyond. The measured x-ray brightness can be used to determine impurity concentrations, electron temperatures, n 2 e Z eff products, and to probe the electron energy distribution. However, in order to be effective, these detectors which are really large arrays of detectors with photon energy gating capabilities must be precisely calibrated for each pixel. The energy-dependence of the detector response of the multi-energy PILATUS3 system with 100 K pixels has been measured at Dectris Laboratory. X-rays emitted from a tube under high voltage bombard various elements such that they emit x-ray lines from Zr-Lα to Ag-Kα between 1.8 and 22.16 keV. Each pixel on the PILATUS3 can be set to a minimum energy threshold in the range from 1.6 to 25 keV. This feature allows a single detector to be sensitive to a variety of x-ray energies, so that it is possible to sample the energy distribution of the x-ray continuum and line-emission. PILATUS3 can be configured for 1D or 2D imaging of MCF plasmas with typical spatial energy and temporal resolution of 1 cm, 0.6 keV, and 5 ms, respectively.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Calcium impurity as a source of non-radiative recombination in (In,Ga)N layers grown by molecular beam epitaxy

Ca as an unintentional impurity has been investigated in III-nitride layers grown by molecular beam epitaxy (MBE). It has been found that Ca originates from the substrate surface, even if careful cleaning and rinsing procedures are applied. The initial Ca surface coverage is ~10 12 cm -2 , which is consistent with previous reports on GaAs and silicon wafers. At the onset of growth, the Ca species segregates at the growth front while incorporating at low levels. The incorporation rate is strongly temperature dependent. It is about 0.03% at 820 °C and increases by two orders of magnitude when the temperature is reduced to 600 °C, which is the typical growth temperature for InGaN alloy. Consequently, [Ca] is as high as 10 18 cm -3 in InGaN/GaN quantum well structures. Such a huge concentration might be detrimental for the efficiency of light emitting diodes (LEDs) if one considers that Ca is potentially a source of Shockley-Read-Hall (SRH) defects. We thus developed a specific growth strategy to reduce [Ca] in the MBE grown LEDs, which consisted of burying Ca in a low temperature InGaN/GaN superlattice (SL) before the growth of the active region. Finally, two LED samples with and without an SL were fabricated. An increase in the output power by one order of magnitude was achieved when Ca was reduced in the LED active region, providing evidence for the role of Ca in the SRH recombination.

36 MATERIALS SCIENCE↗